2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide

C21H29N5O3 — CID 53339534

IUPAC2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
SMILESCc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C21H29N5O3/c1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29/h8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyZPAILHBULGHUTC-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.36
Rot. Bonds10

About 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide

2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide (PubChem CID 53339534) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
PubChem CID53339534
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
SMILESCc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C21H29N5O3/c1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29/h8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyZPAILHBULGHUTC-UHFFFAOYSA-N
XLogP3.36
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide (CID 53339534) is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide is Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is ZPAILHBULGHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29/h8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 53339534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).